(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

C23H20ClNO4 — CID 7025510

IUPAC(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H20ClNO4/c1-3-12-25-20(16-6-5-7-17(24)14-16)19(22(27)23(25)28)21(26)15-8-10-18(11-9-15)29-13-4-2/h3-11,14,20,26H,1-2,12-13H2/t20-/m1/s1
InChIKeyDTMOKQACOHHINT-HXUWFJFHSA-N
MW409.87 g/mol
LogP4.51
Rot. Bonds7

About (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 7025510) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID7025510
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H20ClNO4/c1-3-12-25-20(16-6-5-7-17(24)14-16)19(22(27)23(25)28)21(26)15-8-10-18(11-9-15)29-13-4-2/h3-11,14,20,26H,1-2,12-13H2/t20-/m1/s1
InChIKeyDTMOKQACOHHINT-HXUWFJFHSA-N
XLogP4.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305866
(5S)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28699276
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 41300058
5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3801732
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40904823
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6120686
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308993
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305809
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664652
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308345
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28721949
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6185209

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (CID 7025510) is (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is DTMOKQACOHHINT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-3-12-25-20(16-6-5-7-17(24)14-16)19(22(27)23(25)28)21(26)15-8-10-18(11-9-15)29-13-4-2/h3-11,14,20,26H,1-2,12-13H2/t20-/m1/s1.
What are the key properties of (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 409.87 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 7025510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).